Data Files for Mapping the Conformational Free Energy of Aspartic Acid in the Gas Phase and in Aqueous Solution

École Polytechnique Fédérale De Lausanne Michele Ceriotti
The data are divided in sub-projects where different systems were simulated with different force fields.CHARMM_: simulations run with the CHARMM36 force fieldAMBER_: simulations run with the AMBER FF99SB-ILDN force fieldOPLS_: simulations run with theOPLS-AA force fieldConformations_: ab initio (DFT-B3LYP & MP2) calculations on selected conformers_NV.tar.gz: simulations of neutral Asp in vacuo_ZW.tar.gz: simulations of zwitterionic Asp in water_NW.tar.gz: simulations of neutral Asp in water_ZV.tar.gz: simulations of zwitterionic Asp in vacuoThe simulations using force fields were run...
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